2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine

C12H9ClFN3O2 — CID 174161498

IUPAC2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine
SMILESCc1c(Cc2ccnc(Cl)c2F)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClFN3O2/c1-7-9(5-15-6-10(7)17(18)19)4-8-2-3-16-12(13)11(8)14/h2-3,5-6H,4H2,1H3
InChIKeyUJKJNQCVDDAZFE-UHFFFAOYSA-N
MW281.67 g/mol
LogP3.08
Rot. Bonds3

About 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine

2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine (PubChem CID 174161498) has the molecular formula C12H9ClFN3O2 and a molecular weight of 281.67 g/mol. Its IUPAC name is 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine.

Molecular Properties

Compound Name2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine
PubChem CID174161498
Molecular FormulaC12H9ClFN3O2
Molecular Weight281.67 g/mol
Exact Mass281.04
IUPAC Name2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine
SMILESCc1c(Cc2ccnc(Cl)c2F)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClFN3O2/c1-7-9(5-15-6-10(7)17(18)19)4-8-2-3-16-12(13)11(8)14/h2-3,5-6H,4H2,1H3
InChIKeyUJKJNQCVDDAZFE-UHFFFAOYSA-N
XLogP3.08
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine?
The IUPAC name of 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine (CID 174161498) is 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine.
What is the SMILES notation for 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine?
The canonical SMILES for 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine is Cc1c(Cc2ccnc(Cl)c2F)cncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine?
The InChIKey is UJKJNQCVDDAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2/c1-7-9(5-15-6-10(7)17(18)19)4-8-2-3-16-12(13)11(8)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine?
2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine has a molecular weight of 281.67 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine is sourced from PubChem (CID 174161498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).